(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H38N2O5 — CID 174160199

About (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 174160199) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 174160199
• Molecular Formula: C22H38N2O5
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.28
• IUPAC Name: (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N(C(=O)C(C)(C)C)C2(C)CCCCC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C22H38N2O5/c1-20(2,3)18(27)24(22(7)11-9-8-10-12-22)15-13-16(17(25)26)23(14-15)19(28)29-21(4,5)6/h15-16H,8-14H2,1-7H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: BPJUSBBOBAQBQE-HOTGVXAUSA-N
• XLogP: 4.05
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 174160199) is (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](N(C(=O)C(C)(C)C)C2(C)CCCCC2)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BPJUSBBOBAQBQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-20(2,3)18(27)24(22(7)11-9-8-10-12-22)15-13-16(17(25)26)23(14-15)19(28)29-21(4,5)6/h15-16H,8-14H2,1-7H3,(H,25,26)/t15-,16-/m0/s1.

What are the key properties of (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174160199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).